4-cyano-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]oxane-4-carboxamide

C11H15N5O2 — CID 64529787

IUPAC4-cyano-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]oxane-4-carboxamide
SMILESN#CC1(C(=O)NCCc2ncn[nH]2)CCOCC1
InChIInChI=1S/C11H15N5O2/c12-7-11(2-5-18-6-3-11)10(17)13-4-1-9-14-8-15-16-9/h8H,1-6H2,(H,13,17)(H,14,15,16)
InChIKeyHLBYZWMGBCNXLP-UHFFFAOYSA-N
MW249.27 g/mol
LogP-0.22
Rot. Bonds4

About 4-cyano-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]oxane-4-carboxamide

4-cyano-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]oxane-4-carboxamide (PubChem CID 64529787) has the molecular formula C11H15N5O2 and a molecular weight of 249.27 g/mol. Its IUPAC name is 4-cyano-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-cyano-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]oxane-4-carboxamide
PubChem CID64529787
Molecular FormulaC11H15N5O2
Molecular Weight249.27 g/mol
Exact Mass249.12
IUPAC Name4-cyano-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]oxane-4-carboxamide
SMILESN#CC1(C(=O)NCCc2ncn[nH]2)CCOCC1
InChIInChI=1S/C11H15N5O2/c12-7-11(2-5-18-6-3-11)10(17)13-4-1-9-14-8-15-16-9/h8H,1-6H2,(H,13,17)(H,14,15,16)
InChIKeyHLBYZWMGBCNXLP-UHFFFAOYSA-N
XLogP-0.22
TPSA103.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 5-0.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-cyano-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]oxane-4-carboxamide
CID 55203257
N-(1H-1,2,4-triazol-5-ylmethyl)oxane-4-carboxamide
CID 60983321
4-cyano-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxane-4-carboxamide
CID 62118480
4-cyano-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]oxane-4-carboxamide
CID 62119215
4-(aminomethyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]oxane-4-carboxamide
CID 63330490
4-cyano-N-(1H-1,2,4-triazol-5-ylmethyl)oxane-4-carboxamide
CID 63939086
N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)oxane-4-carboxamide
CID 64509897
4-(aminomethyl)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)oxane-4-carboxamide
CID 64511306
4-cyano-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]oxane-4-carboxamide
CID 64517690
N-[3-(1H-1,2,4-triazol-5-yl)propyl]oxane-4-carboxamide
CID 64517815
4-cyano-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)oxane-4-carboxamide
CID 64518659
4-carbamothioyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]oxane-4-carboxamide
CID 64529394

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]oxane-4-carboxamide?
The IUPAC name of 4-cyano-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]oxane-4-carboxamide (CID 64529787) is 4-cyano-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]oxane-4-carboxamide.
What is the SMILES notation for 4-cyano-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]oxane-4-carboxamide?
The canonical SMILES for 4-cyano-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]oxane-4-carboxamide is N#CC1(C(=O)NCCc2ncn[nH]2)CCOCC1.
What is the InChIKey of 4-cyano-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]oxane-4-carboxamide?
The InChIKey is HLBYZWMGBCNXLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O2/c12-7-11(2-5-18-6-3-11)10(17)13-4-1-9-14-8-15-16-9/h8H,1-6H2,(H,13,17)(H,14,15,16).
What are the key properties of 4-cyano-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]oxane-4-carboxamide?
4-cyano-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]oxane-4-carboxamide has a molecular weight of 249.27 g/mol, XLogP of -0.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]oxane-4-carboxamide is sourced from PubChem (CID 64529787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).